(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid

C21H27F2N3O5 — CID 134298797

IUPAC(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid
SMILESCCC(F)(F)c1nc2ccccc2nc1O[C@@H]1C[C@@H](C(=O)O)N(C(O)OC(C)(C)C)C1
InChIInChI=1S/C21H27F2N3O5/c1-5-21(22,23)16-17(25-14-9-7-6-8-13(14)24-16)30-12-10-15(18(27)28)26(11-12)19(29)31-20(2,3)4/h6-9,12,15,19,29H,5,10-11H2,1-4H3,(H,27,28)/t12-,15+,19?/m1/s1
InChIKeyRDVJXBBLPGSAHI-LKZXSFHQSA-N
MW439.46 g/mol
LogP3.13
Rot. Bonds7

About (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 134298797) has the molecular formula C21H27F2N3O5 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid
PubChem CID134298797
Molecular FormulaC21H27F2N3O5
Molecular Weight439.46 g/mol
Exact Mass439.19
IUPAC Name(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid
SMILESCCC(F)(F)c1nc2ccccc2nc1O[C@@H]1C[C@@H](C(=O)O)N(C(O)OC(C)(C)C)C1
InChIInChI=1S/C21H27F2N3O5/c1-5-21(22,23)16-17(25-14-9-7-6-8-13(14)24-16)30-12-10-15(18(27)28)26(11-12)19(29)31-20(2,3)4/h6-9,12,15,19,29H,5,10-11H2,1-4H3,(H,27,28)/t12-,15+,19?/m1/s1
InChIKeyRDVJXBBLPGSAHI-LKZXSFHQSA-N
XLogP3.13
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid (CID 134298797) is (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid is CCC(F)(F)c1nc2ccccc2nc1O[C@@H]1C[C@@H](C(=O)O)N(C(O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RDVJXBBLPGSAHI-LKZXSFHQSA-N. The full InChI is InChI=1S/C21H27F2N3O5/c1-5-21(22,23)16-17(25-14-9-7-6-8-13(14)24-16)30-12-10-15(18(27)28)26(11-12)19(29)31-20(2,3)4/h6-9,12,15,19,29H,5,10-11H2,1-4H3,(H,27,28)/t12-,15+,19?/m1/s1.
What are the key properties of (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[3-(1,1-difluoropropyl)quinoxalin-2-yl]oxy-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134298797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).